(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole

C14H16F3NOS — CID 102359560

IUPAC(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccccc2SC(F)(F)F)=N1
InChIInChI=1S/C14H16F3NOS/c1-13(2,3)11-8-19-12(18-11)9-6-4-5-7-10(9)20-14(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyXZCHSMLAGALTGZ-LLVKDONJSA-N
MW303.35 g/mol
LogP4.49
Rot. Bonds2

About (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 102359560) has the molecular formula C14H16F3NOS and a molecular weight of 303.35 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID102359560
Molecular FormulaC14H16F3NOS
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccccc2SC(F)(F)F)=N1
InChIInChI=1S/C14H16F3NOS/c1-13(2,3)11-8-19-12(18-11)9-6-4-5-7-10(9)20-14(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChIKeyXZCHSMLAGALTGZ-LLVKDONJSA-N
XLogP4.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 53421125
(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 23727304
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
(4R)-4-tert-butyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 146025915
(4S)-4-tert-butyl-2-[8-[8-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-1-yl]-4,5-dihydro-1,3-oxazole
CID 11092372
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-phenylphosphane
CID 176507761
4-tert-butyl-2-[3-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 15447611
(4R)-4-tert-butyl-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
CID 101039596
(4R)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 154718154
(4R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 139264038
(4S)-4-tert-butyl-2-(3-methoxynaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
CID 10612982
(4S)-2-(1-bromonaphthalen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 10404485

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 102359560) is (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ccccc2SC(F)(F)F)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is XZCHSMLAGALTGZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16F3NOS/c1-13(2,3)11-8-19-12(18-11)9-6-4-5-7-10(9)20-14(15,16)17/h4-7,11H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 303.35 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102359560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).